ergo
diis_general.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
39 #ifndef DIIS_GENERAL_HEADER
40 #define DIIS_GENERAL_HEADER
41 
42 
43 #include "matrix_typedefs.h"
44 
45 #include "realtype.h"
46 
48 {
49  public:
50  int Initialize(int noOfIters);
51  int GetNoOfIters();
52 
53  private:
54 
55  protected:
56  DIISManager();
57  virtual ~DIISManager();
59  const normalMatrix & E2);
60 
63 
65 
68  int IterCount;
70 };
71 
72 
73 #endif
diis_general.h
General DIISManager class that can be used as a base class in implementations of direct inversion in ...
realtype.h
Definition of the main floating-point datatype used; the ergo_real type.
memorymanag.h
Memory allocation/deallocation routines.
normalMatrixPtr
normalMatrix * normalMatrixPtr
Definition: diis_general.cc:81
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
ergo_real
double ergo_real
Definition: realtype.h:69
DIISManager::RemoveOldestIteration
int RemoveOldestIteration()
Definition: diis_general.cc:122
symmMatrix
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
DIISManager::Initialize
int Initialize(int noOfIters)
Definition: diis_general.cc:83
DIISManager::MaxNoOfIters
int MaxNoOfIters
Definition: diis_general.h:66
DIISManager::GetNoOfIters
int GetNoOfIters()
Definition: diis_general.cc:74
DIISManager::DIISManager
DIISManager()
Definition: diis_general.cc:48
DIISManager
Definition: diis_general.h:48
DIISManager::E_list
normalMatrix ** E_list[2]
Definition: diis_general.h:62
normalMatrix
MatrixGeneral< real, matri > normalMatrix
Definition: test_LanczosSeveralLargestEig.cc:71
mat::MatrixSymmetric
Symmetric matrix.
Definition: MatrixBase.h:51
symmMatrixPtr
symmMatrix * symmMatrixPtr
Definition: diis_general.cc:80
DIISManager::DoScalarProductOfErrorMatrices
ergo_real DoScalarProductOfErrorMatrices(const normalMatrix &E1, const normalMatrix &E2)
Definition: diis_general.cc:116
mat::MatrixGeneral
Normal matrix.
Definition: MatrixBase.h:49
utilities.h
Basic OS access utilities.
DIISManager::MatrixDimension
int MatrixDimension
Definition: diis_general.h:67
matrix_typedefs.h
Header file with typedefs for matrix and vector types. The levels of hierarchic matrices are defined ...
DIISManager::~DIISManager
virtual ~DIISManager()
Definition: diis_general.cc:61
LOG_AREA_SCF
#define LOG_AREA_SCF
Definition: output.h:58
DIISManager::B
ergo_real * B
Definition: diis_general.h:69
DIISManager::IterCount
int IterCount
Definition: diis_general.h:68
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
DIISManager::F_list
symmMatrix ** F_list[2]
Definition: diis_general.h:61
output.h
Functionality for writing output messages to a text file.